5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C27H25F2N7O2 — CID 176651381

About 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176651381) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

• Compound Name: 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• PubChem CID: 176651381
• Molecular Formula: C27H25F2N7O2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• SMILES: CCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3cnc(-c4cnc(C5(N)CCC5)nc4)cc3c12
• InChI: InChI=1S/C27H25F2N7O2/c1-2-35-19-9-16(21-15(24(35)37)5-3-6-20(21)38-26(28)29)22-18-10-17(33-13-36(18)34-23(19)22)14-11-31-25(32-12-14)27(30)7-4-8-27/h3,5-6,10-13,16,19,26H,2,4,7-9,30H2,1H3
• InChIKey: JQRWSIIMTUUUPF-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 111.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The IUPAC name of 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176651381) is 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

What is the SMILES notation for 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The canonical SMILES for 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3cnc(-c4cnc(C5(N)CCC5)nc4)cc3c12.

What is the InChIKey of 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The InChIKey is JQRWSIIMTUUUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-2-35-19-9-16(21-15(24(35)37)5-3-6-20(21)38-26(28)29)22-18-10-17(33-13-36(18)34-23(19)22)14-11-31-25(32-12-14)27(30)7-4-8-27/h3,5-6,10-13,16,19,26H,2,4,7-9,30H2,1H3.

What are the key properties of 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 517.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-ethyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176651381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).